Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/63990/Gau-10339.inp -scrdir=/home/scan-user-1/run/63990/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 10340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 19-Oct-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2729248.cx1b/rwf ------------------------------------------------ # freq b3lyp/6-31g(d,p) nosymm geom=connectivity ------------------------------------------------ 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- N(CH3)3(CH2OH) Freq ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: N -2.56131 -1.45774 0.15502 C -2.0563 -0.74571 1.38984 H -2.40291 0.2849 1.36163 H -2.44557 -1.26211 2.26699 H -0.96622 -0.77704 1.3899 C -4.07357 -1.45864 0.15433 H -4.41997 -0.42804 0.12504 H -4.42168 -1.99872 -0.72679 H -4.41678 -1.95851 1.05981 C -2.05039 -2.87454 0.13903 H -2.42036 -3.37883 -0.75426 H -0.96003 -2.86167 0.14091 H -2.41563 -3.38575 1.02954 C -2.05083 -0.74803 -1.08944 H -0.95534 -0.80403 -1.05093 H -2.42292 -1.32206 -1.94778 O -2.54668 0.54535 -1.02544 H -2.25482 1.05824 -1.79209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -2.561309 -1.457742 0.155015 2 6 0 -2.056304 -0.745708 1.389843 3 1 0 -2.402905 0.284899 1.361634 4 1 0 -2.445571 -1.262110 2.266992 5 1 0 -0.966224 -0.777039 1.389897 6 6 0 -4.073571 -1.458637 0.154325 7 1 0 -4.419971 -0.428043 0.125036 8 1 0 -4.421682 -1.998719 -0.726787 9 1 0 -4.416782 -1.958514 1.059810 10 6 0 -2.050395 -2.874541 0.139027 11 1 0 -2.420361 -3.378830 -0.754258 12 1 0 -0.960028 -2.861667 0.140906 13 1 0 -2.415626 -3.385751 1.029542 14 6 0 -2.050827 -0.748029 -1.089438 15 1 0 -0.955344 -0.804025 -1.050935 16 1 0 -2.422920 -1.322061 -1.947780 17 8 0 -2.546683 0.545352 -1.025444 18 1 0 -2.254823 1.058242 -1.792094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.512224 0.000000 3 H 2.125516 1.087694 0.000000 4 H 2.124174 1.089766 1.792967 0.000000 5 H 2.128987 1.090530 1.786775 1.786913 0.000000 6 C 1.512262 2.470656 2.699748 2.674391 3.412744 7 H 2.125042 2.699550 2.471035 3.030165 3.694596 8 H 2.128666 3.412502 3.694844 3.662010 4.232380 9 H 2.124196 2.674262 3.029802 2.414113 3.662129 10 C 1.506190 2.469110 3.406038 2.698950 2.672006 11 H 2.130076 3.415119 4.230864 3.689050 3.671680 12 H 2.129626 2.690529 3.670552 3.047238 2.430163 13 H 2.122084 2.688635 3.685664 2.458054 3.005994 14 C 1.520838 2.479288 2.683031 3.418439 2.706346 15 H 2.112057 2.678229 3.016899 3.665959 2.441005 16 H 2.111707 3.406805 3.678987 4.215259 3.682268 17 O 2.325098 2.782251 2.405546 3.757297 3.174971 18 H 3.196145 3.663109 3.250537 4.679380 3.892790 6 7 8 9 10 6 C 0.000000 7 H 1.087646 0.000000 8 H 1.090517 1.786793 0.000000 9 H 1.089759 1.793364 1.787056 0.000000 10 C 2.469465 3.405942 2.672022 2.699395 0.000000 11 H 2.691796 3.671341 2.431203 3.048580 1.090477 12 H 3.415088 4.230128 3.671596 3.689067 1.090445 13 H 2.688597 3.685589 3.005463 2.458159 1.089838 14 C 2.478589 2.681451 2.704939 3.417936 2.455846 15 H 3.406539 3.678031 3.680742 4.215405 2.627201 16 H 2.676219 3.013975 2.437979 3.664172 2.627495 17 O 2.781944 2.404228 3.174447 3.756980 3.646637 18 H 3.664843 3.251507 3.895532 4.680624 4.386092 11 12 13 14 15 11 H 0.000000 12 H 1.789231 0.000000 13 H 1.783820 1.784125 0.000000 14 C 2.677688 2.677882 3.403047 0.000000 15 H 2.977232 2.377898 3.622998 1.097589 0.000000 16 H 2.377982 2.978766 3.622612 1.097596 1.796238 17 O 3.935569 3.935178 4.437760 1.386652 2.086583 18 H 4.559837 4.558363 5.266551 1.948834 2.388724 16 17 18 16 H 0.000000 17 O 2.086445 0.000000 18 H 2.391304 0.967466 0.000000 Symmetry turned off by external request. Stoichiometry C4H12NO(1+) Framework group C1[X(C4H12NO)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.5734832 2.7361745 2.7259362 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 150 basis functions, 252 primitive gaussians, 150 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 286.0320582261 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 150 RedAO= T NBF= 150 NBsUse= 150 1.00D-06 NBFU= 150 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=66092342. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -289.393222149 A.U. after 12 cycles Convg = 0.7676D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 150 NBasis= 150 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 150 NOA= 25 NOB= 25 NVA= 125 NVB= 125 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=64958668. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=5. 54 vectors produced by pass 0 Test12= 5.48D-15 1.75D-09 XBig12= 2.87D+01 1.79D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.48D-15 1.75D-09 XBig12= 1.44D+00 1.76D-01. 54 vectors produced by pass 2 Test12= 5.48D-15 1.75D-09 XBig12= 9.92D-03 2.67D-02. 54 vectors produced by pass 3 Test12= 5.48D-15 1.75D-09 XBig12= 1.51D-05 6.27D-04. 54 vectors produced by pass 4 Test12= 5.48D-15 1.75D-09 XBig12= 1.01D-08 1.43D-05. 17 vectors produced by pass 5 Test12= 5.48D-15 1.75D-09 XBig12= 5.39D-12 2.74D-07. 3 vectors produced by pass 6 Test12= 5.48D-15 1.75D-09 XBig12= 2.87D-15 7.33D-09. Inverted reduced A of dimension 290 with in-core refinement. Isotropic polarizability for W= 0.000000 51.33 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -19.34190 -14.64137 -10.46952 -10.41282 -10.40387 Alpha occ. eigenvalues -- -10.40386 -1.23888 -1.17386 -0.92220 -0.91706 Alpha occ. eigenvalues -- -0.90694 -0.79692 -0.73185 -0.69966 -0.69920 Alpha occ. eigenvalues -- -0.66105 -0.63920 -0.60274 -0.58961 -0.58421 Alpha occ. eigenvalues -- -0.57462 -0.57121 -0.57102 -0.54091 -0.46629 Alpha virt. eigenvalues -- -0.11993 -0.09179 -0.06442 -0.06433 -0.05989 Alpha virt. eigenvalues -- -0.04476 -0.02453 -0.01984 -0.01405 -0.00498 Alpha virt. eigenvalues -- -0.00464 0.00334 0.01530 0.02203 0.04011 Alpha virt. eigenvalues -- 0.05272 0.06478 0.29044 0.29931 0.30277 Alpha virt. eigenvalues -- 0.32437 0.33192 0.37568 0.42036 0.42697 Alpha virt. eigenvalues -- 0.47071 0.52049 0.55412 0.55678 0.57982 Alpha virt. eigenvalues -- 0.62194 0.62453 0.63977 0.67187 0.67420 Alpha virt. eigenvalues -- 0.69168 0.70029 0.71262 0.72175 0.72899 Alpha virt. eigenvalues -- 0.73565 0.74560 0.75320 0.78065 0.78480 Alpha virt. eigenvalues -- 0.84836 0.89320 1.00389 1.04517 1.13617 Alpha virt. eigenvalues -- 1.16082 1.24962 1.27996 1.29351 1.31146 Alpha virt. eigenvalues -- 1.31246 1.41963 1.45002 1.56043 1.62161 Alpha virt. eigenvalues -- 1.62403 1.63671 1.64541 1.65724 1.67055 Alpha virt. eigenvalues -- 1.68245 1.70877 1.76668 1.79023 1.82901 Alpha virt. eigenvalues -- 1.82932 1.84634 1.86852 1.86988 1.88235 Alpha virt. eigenvalues -- 1.91250 1.91987 1.92640 1.92943 1.93525 Alpha virt. eigenvalues -- 1.97069 2.09943 2.11723 2.15820 2.21495 Alpha virt. eigenvalues -- 2.23434 2.23957 2.35184 2.37444 2.40706 Alpha virt. eigenvalues -- 2.43399 2.45110 2.46859 2.46955 2.47485 Alpha virt. eigenvalues -- 2.49900 2.50753 2.54047 2.63360 2.67345 Alpha virt. eigenvalues -- 2.68968 2.70139 2.71346 2.74378 2.74618 Alpha virt. eigenvalues -- 2.75407 2.83453 2.98223 3.04613 3.05600 Alpha virt. eigenvalues -- 3.07431 3.21436 3.22078 3.23073 3.24387 Alpha virt. eigenvalues -- 3.24904 3.28046 3.31201 3.32477 3.83880 Alpha virt. eigenvalues -- 4.00496 4.32690 4.33575 4.34322 4.34540 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.878165 0.228375 -0.027530 -0.029399 -0.029465 0.228423 2 C 0.228375 4.939458 0.390761 0.390353 0.387625 -0.046407 3 H -0.027530 0.390761 0.467724 -0.021772 -0.021466 -0.002391 4 H -0.029399 0.390353 -0.021772 0.505863 -0.024501 -0.003547 5 H -0.029465 0.387625 -0.021466 -0.024501 0.510605 0.003829 6 C 0.228423 -0.046407 -0.002391 -0.003547 0.003829 4.939479 7 H -0.027559 -0.002397 0.002618 -0.000408 0.000030 0.390770 8 H -0.029498 0.003832 0.000030 0.000046 -0.000202 0.387628 9 H -0.029407 -0.003538 -0.000409 0.003272 0.000046 0.390372 10 C 0.240360 -0.042115 0.003523 -0.003225 -0.002983 -0.042088 11 H -0.028895 0.004010 -0.000179 0.000022 0.000014 -0.003439 12 H -0.028924 -0.003442 0.000013 -0.000393 0.003299 0.004010 13 H -0.028192 -0.003021 0.000018 0.003152 -0.000421 -0.003010 14 C 0.221593 -0.038914 -0.005750 0.003906 -0.002208 -0.038998 15 H -0.036422 -0.007926 -0.000191 -0.000082 0.004087 0.005100 16 H -0.036570 0.005104 0.000275 -0.000135 -0.000080 -0.007955 17 O -0.060079 -0.002381 0.010289 0.000196 -0.000690 -0.002456 18 H 0.004694 0.000177 -0.000243 0.000000 -0.000026 0.000178 7 8 9 10 11 12 1 N -0.027559 -0.029498 -0.029407 0.240360 -0.028895 -0.028924 2 C -0.002397 0.003832 -0.003538 -0.042115 0.004010 -0.003442 3 H 0.002618 0.000030 -0.000409 0.003523 -0.000179 0.000013 4 H -0.000408 0.000046 0.003272 -0.003225 0.000022 -0.000393 5 H 0.000030 -0.000202 0.000046 -0.002983 0.000014 0.003299 6 C 0.390770 0.387628 0.390372 -0.042088 -0.003439 0.004010 7 H 0.467667 -0.021467 -0.021740 0.003523 0.000012 -0.000180 8 H -0.021467 0.510620 -0.024492 -0.002975 0.003292 0.000014 9 H -0.021740 -0.024492 0.505803 -0.003229 -0.000392 0.000021 10 C 0.003523 -0.002975 -0.003229 4.919939 0.388992 0.389010 11 H 0.000012 0.003292 -0.000392 0.388992 0.502733 -0.023724 12 H -0.000180 0.000014 0.000021 0.389010 -0.023724 0.502770 13 H 0.000019 -0.000422 0.003155 0.392233 -0.022795 -0.022765 14 C -0.005773 -0.002214 0.003906 -0.041657 -0.003422 -0.003435 15 H 0.000276 -0.000080 -0.000136 -0.001170 -0.000777 0.004549 16 H -0.000194 0.004109 -0.000082 -0.001172 0.004553 -0.000774 17 O 0.010308 -0.000691 0.000194 0.002134 0.000007 0.000006 18 H -0.000243 -0.000026 0.000000 -0.000130 -0.000003 -0.000003 13 14 15 16 17 18 1 N -0.028192 0.221593 -0.036422 -0.036570 -0.060079 0.004694 2 C -0.003021 -0.038914 -0.007926 0.005104 -0.002381 0.000177 3 H 0.000018 -0.005750 -0.000191 0.000275 0.010289 -0.000243 4 H 0.003152 0.003906 -0.000082 -0.000135 0.000196 0.000000 5 H -0.000421 -0.002208 0.004087 -0.000080 -0.000690 -0.000026 6 C -0.003010 -0.038998 0.005100 -0.007955 -0.002456 0.000178 7 H 0.000019 -0.005773 0.000276 -0.000194 0.010308 -0.000243 8 H -0.000422 -0.002214 -0.000080 0.004109 -0.000691 -0.000026 9 H 0.003155 0.003906 -0.000136 -0.000082 0.000194 0.000000 10 C 0.392233 -0.041657 -0.001170 -0.001172 0.002134 -0.000130 11 H -0.022795 -0.003422 -0.000777 0.004553 0.000007 -0.000003 12 H -0.022765 -0.003435 0.004549 -0.000774 0.000006 -0.000003 13 H 0.493716 0.003577 -0.000102 -0.000105 -0.000078 0.000004 14 C 0.003577 4.703080 0.385458 0.385535 0.251859 -0.019184 15 H -0.000102 0.385458 0.577845 -0.046741 -0.035933 -0.002138 16 H -0.000105 0.385535 -0.046741 0.577926 -0.036015 -0.002057 17 O -0.000078 0.251859 -0.035933 -0.036015 8.082746 0.299677 18 H 0.000004 -0.019184 -0.002138 -0.002057 0.299677 0.356659 Mulliken atomic charges: 1 1 N -0.409670 2 C -0.199555 3 H 0.204682 4 H 0.176654 5 H 0.172507 6 C -0.199497 7 H 0.204737 8 H 0.172496 9 H 0.176655 10 C -0.198969 11 H 0.179992 12 H 0.179947 13 H 0.185039 14 C 0.202643 15 H 0.154384 16 H 0.154380 17 O -0.519092 18 H 0.362667 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.409670 2 C 0.354288 6 C 0.354391 10 C 0.346009 14 C 0.511408 17 O -0.156426 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 APT atomic charges: 1 1 N -0.390498 2 C 0.175510 3 H 0.079944 4 H 0.049452 5 H 0.044598 6 C 0.175552 7 H 0.080051 8 H 0.044577 9 H 0.049480 10 C 0.185842 11 H 0.049455 12 H 0.049385 13 H 0.057638 14 C 0.662371 15 H -0.023514 16 H -0.023629 17 O -0.608599 18 H 0.342385 Sum of APT charges= 1.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.390498 2 C 0.349504 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.349660 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.342320 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.615228 15 H 0.000000 16 H 0.000000 17 O -0.266214 18 H 0.000000 Sum of APT charges= 1.00000 Electronic spatial extent (au): = 1993.9341 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.4930 Y= -6.7119 Z= -0.7349 Tot= 13.3296 Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5426 YY= -19.4422 ZZ= -26.5988 XY= 17.6965 XZ= 0.3709 YZ= -3.0544 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.9853 YY= -2.9143 ZZ= -10.0709 XY= 17.6965 XZ= 0.3709 YZ= -3.0544 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 170.6083 YYY= 90.9595 ZZZ= -4.7210 XYY= 51.1244 XXY= -11.5541 XXZ= 4.2432 XZZ= 70.9234 YZZ= 40.9976 YYZ= -0.4239 XYZ= 6.7438 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1217.2081 YYYY= -489.1355 ZZZZ= -197.8786 XXXY= -145.0323 XXXZ= -26.9565 YYYX= -239.6487 YYYZ= 19.8283 ZZZX= 8.3025 ZZZY= 15.3878 XXYY= -253.5976 XXZZ= -257.0623 YYZZ= -117.4532 XXYZ= -5.7837 YYXZ= -0.1458 ZZXY= -99.0439 N-N= 2.860320582261D+02 E-N=-1.234276897186D+03 KE= 2.866396797120D+02 Exact polarizability: 49.632 -0.015 52.930 -0.591 -2.074 51.418 Approx polarizability: 67.352 -0.728 70.773 -1.102 -1.303 68.953 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -127.7555 -11.3869 -0.0014 -0.0014 -0.0009 7.0926 Low frequencies --- 10.2145 130.6157 215.1083 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -127.7310 130.5857 215.1075 Red. masses -- 1.1418 1.7589 1.2606 Frc consts -- 0.0110 0.0177 0.0344 IR Inten -- 149.4640 0.1555 0.3286 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.02 0.01 0.01 2 6 -0.01 0.00 -0.01 -0.03 0.06 -0.06 0.03 -0.04 0.04 3 1 -0.02 0.00 0.00 -0.28 -0.03 0.05 -0.23 -0.12 0.24 4 1 0.00 0.00 -0.01 0.22 -0.09 -0.03 0.29 -0.26 0.02 5 1 -0.01 0.02 -0.02 -0.02 0.32 -0.21 0.03 0.23 -0.13 6 6 -0.01 -0.01 -0.01 -0.03 -0.08 0.02 0.02 0.06 0.00 7 1 -0.01 -0.01 -0.02 -0.07 -0.09 -0.22 0.06 0.07 -0.24 8 1 -0.01 -0.03 0.01 -0.03 -0.31 0.16 0.01 -0.13 0.12 9 1 -0.01 0.00 0.00 0.01 0.14 0.15 -0.01 0.28 0.11 10 6 0.00 0.00 0.00 0.03 0.01 0.02 -0.03 -0.01 -0.02 11 1 0.00 -0.01 0.01 0.21 0.03 -0.06 0.23 0.13 -0.20 12 1 0.00 0.01 -0.01 0.03 0.06 0.21 -0.03 -0.05 0.32 13 1 0.01 0.01 0.01 -0.10 -0.04 -0.06 -0.33 -0.12 -0.20 14 6 0.00 0.00 0.00 -0.10 -0.03 -0.06 0.04 0.01 0.03 15 1 0.00 -0.05 0.01 -0.10 -0.22 -0.23 0.05 0.10 0.10 16 1 -0.01 0.04 -0.02 -0.32 0.07 -0.03 0.15 -0.04 0.02 17 8 0.07 0.03 0.05 0.13 0.05 0.08 -0.07 -0.03 -0.05 18 1 -0.81 -0.28 -0.50 0.25 0.09 0.15 -0.12 -0.05 -0.08 4 5 6 A A A Frequencies -- 265.3399 275.8942 289.6124 Red. masses -- 1.0899 1.0964 2.3584 Frc consts -- 0.0452 0.0492 0.1165 IR Inten -- 1.0387 1.0404 2.7207 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.04 0.02 0.04 2 6 0.04 0.01 -0.02 -0.01 0.01 0.01 -0.09 -0.06 0.11 3 1 0.39 0.12 -0.25 0.01 0.02 -0.01 0.06 -0.01 0.07 4 1 -0.30 0.28 -0.01 -0.05 0.03 0.01 -0.30 -0.01 0.05 5 1 0.02 -0.38 0.17 -0.01 -0.02 0.04 -0.10 -0.22 0.28 6 6 0.01 -0.01 -0.02 0.00 -0.01 0.05 -0.03 -0.04 0.14 7 1 0.01 -0.01 -0.26 -0.03 0.00 0.47 -0.06 -0.05 -0.11 8 1 0.02 -0.21 0.10 -0.03 0.34 -0.16 -0.10 -0.29 0.32 9 1 0.00 0.20 0.09 0.03 -0.38 -0.14 0.05 0.21 0.31 10 6 0.00 -0.01 0.02 0.02 0.02 -0.01 0.06 0.06 -0.14 11 1 0.23 0.06 -0.12 0.32 0.14 -0.21 0.02 0.13 -0.16 12 1 0.00 -0.03 0.31 0.02 0.03 0.35 0.06 0.15 -0.25 13 1 -0.24 -0.07 -0.12 -0.28 -0.12 -0.21 0.20 -0.07 -0.16 14 6 -0.02 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 0.02 15 1 -0.02 0.02 -0.04 -0.02 -0.06 -0.05 -0.01 -0.06 0.06 16 1 -0.04 0.03 -0.01 -0.07 -0.03 0.01 0.00 -0.06 0.06 17 8 -0.03 0.01 0.04 0.03 0.00 -0.04 0.08 0.03 -0.16 18 1 -0.07 0.03 0.04 0.02 -0.04 -0.07 0.16 -0.09 -0.21 7 8 9 A A A Frequencies -- 359.3474 387.1092 439.3066 Red. masses -- 2.2407 2.8751 2.4996 Frc consts -- 0.1705 0.2538 0.2842 IR Inten -- 0.0969 4.2900 0.5580 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 0.00 0.02 -0.05 -0.01 -0.09 0.04 0.11 2 6 0.00 0.14 -0.09 -0.13 0.12 -0.05 0.16 0.06 0.02 3 1 -0.05 0.12 -0.24 -0.23 0.08 -0.25 0.26 0.10 0.03 4 1 0.06 0.26 0.00 -0.20 0.22 -0.02 0.31 0.14 0.14 5 1 0.00 0.20 -0.14 -0.13 0.23 0.09 0.15 -0.04 -0.23 6 6 -0.01 -0.15 0.09 0.02 0.18 0.05 -0.11 -0.03 -0.13 7 1 -0.16 -0.20 0.12 0.24 0.25 0.04 -0.16 -0.05 -0.22 8 1 -0.02 -0.21 0.14 -0.15 0.23 0.08 0.13 -0.05 -0.21 9 1 0.15 -0.18 0.13 -0.02 0.28 0.09 -0.28 -0.06 -0.21 10 6 -0.14 -0.05 -0.08 0.10 -0.02 -0.14 0.03 0.10 -0.09 11 1 -0.20 0.08 -0.13 0.10 0.07 -0.20 0.04 0.22 -0.16 12 1 -0.13 -0.20 -0.08 0.10 0.07 -0.20 0.02 0.23 -0.17 13 1 -0.22 -0.08 -0.14 0.18 -0.18 -0.20 0.15 -0.10 -0.16 14 6 0.13 0.05 0.08 0.03 -0.11 0.02 -0.04 -0.08 0.13 15 1 0.12 0.13 0.31 0.03 -0.08 0.00 -0.05 -0.12 0.16 16 1 0.35 0.04 -0.02 0.03 -0.08 0.00 -0.02 -0.12 0.15 17 8 0.02 0.01 0.01 -0.02 -0.15 0.13 0.02 -0.07 0.01 18 1 0.06 0.02 0.03 -0.09 -0.05 0.17 0.06 -0.15 -0.02 10 11 12 A A A Frequencies -- 447.3625 551.1682 738.0334 Red. masses -- 2.2717 3.4522 3.6888 Frc consts -- 0.2679 0.6179 1.1838 IR Inten -- 0.0046 14.7468 11.6474 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.04 0.08 0.01 0.16 -0.10 -0.01 0.01 0.01 2 6 -0.02 0.09 0.15 -0.01 -0.05 0.02 -0.09 -0.12 -0.22 3 1 -0.10 0.06 0.09 0.08 -0.02 0.27 -0.07 -0.12 -0.22 4 1 -0.10 0.07 0.10 -0.11 -0.25 -0.14 -0.07 -0.08 -0.19 5 1 -0.01 0.18 0.28 -0.01 -0.18 0.11 -0.09 -0.11 -0.22 6 6 0.15 -0.04 -0.07 0.01 -0.05 0.03 0.26 0.00 0.00 7 1 0.06 -0.08 -0.14 -0.23 -0.13 0.07 0.26 0.00 -0.01 8 1 0.31 -0.08 -0.11 0.00 -0.17 0.11 0.26 0.02 0.00 9 1 0.06 -0.07 -0.12 0.27 -0.12 0.10 0.22 0.02 -0.01 10 6 -0.11 -0.03 -0.07 -0.10 0.27 0.00 -0.06 0.15 0.01 11 1 -0.30 0.16 -0.10 -0.09 0.20 0.04 -0.06 0.13 0.02 12 1 -0.10 -0.29 -0.17 -0.10 0.19 0.03 -0.06 0.13 0.02 13 1 -0.16 -0.06 -0.11 -0.13 0.32 0.02 -0.08 0.19 0.02 14 6 -0.08 -0.03 -0.04 0.10 -0.08 -0.12 -0.13 -0.05 0.24 15 1 -0.08 -0.10 -0.35 0.11 -0.08 -0.12 -0.13 -0.09 0.24 16 1 -0.36 -0.06 0.09 0.10 -0.08 -0.12 -0.11 -0.08 0.25 17 8 -0.01 -0.01 -0.01 0.00 -0.19 0.10 0.00 0.03 -0.01 18 1 -0.06 -0.03 -0.04 -0.16 0.08 0.23 0.20 -0.29 -0.15 13 14 15 A A A Frequencies -- 885.2794 925.0397 973.5694 Red. masses -- 2.5884 2.8067 2.4465 Frc consts -- 1.1952 1.4151 1.3662 IR Inten -- 66.0135 18.9977 6.4690 Atom AN X Y Z X Y Z X Y Z 1 7 -0.07 -0.12 0.19 0.20 0.07 0.12 -0.11 0.19 0.07 2 6 -0.05 -0.07 -0.04 -0.04 -0.10 -0.17 -0.07 0.01 -0.08 3 1 -0.03 -0.07 -0.25 -0.13 -0.13 -0.18 0.18 0.11 0.32 4 1 0.13 0.18 0.19 -0.12 -0.06 -0.19 0.03 -0.16 -0.14 5 1 -0.05 -0.02 -0.22 -0.03 0.06 0.09 -0.08 -0.27 -0.24 6 6 0.08 -0.03 0.04 -0.20 0.02 0.03 0.09 0.07 0.02 7 1 0.25 0.03 -0.08 -0.25 0.00 -0.06 -0.38 -0.09 -0.02 8 1 0.20 0.07 -0.07 0.08 -0.04 -0.05 0.35 -0.12 0.03 9 1 -0.28 0.03 -0.06 -0.23 -0.05 -0.02 0.17 -0.11 -0.05 10 6 -0.06 0.10 0.05 0.05 0.02 0.03 0.05 -0.19 0.03 11 1 -0.02 0.28 -0.07 -0.20 0.30 -0.02 0.05 0.01 -0.08 12 1 -0.07 0.27 -0.10 0.06 -0.35 -0.07 0.05 0.01 -0.08 13 1 0.14 -0.27 -0.08 -0.09 -0.03 -0.06 0.14 -0.37 -0.03 14 6 0.08 0.07 -0.18 0.07 0.02 0.04 0.01 0.02 -0.03 15 1 0.08 0.05 -0.09 0.09 0.03 -0.38 0.01 -0.04 0.03 16 1 0.03 0.03 -0.12 -0.27 -0.09 0.27 -0.01 -0.04 0.02 17 8 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.04 0.00 18 1 -0.19 0.31 0.13 -0.03 -0.01 -0.02 -0.10 0.14 0.08 16 17 18 A A A Frequencies -- 1067.1285 1077.6127 1115.6785 Red. masses -- 1.2495 1.1972 1.5190 Frc consts -- 0.8384 0.8191 1.1140 IR Inten -- 1.4932 0.4244 39.4791 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.02 0.04 0.01 2 6 -0.02 -0.04 0.04 0.07 -0.03 -0.01 -0.04 -0.03 0.02 3 1 0.00 -0.04 -0.25 -0.23 -0.14 -0.21 0.04 -0.01 -0.13 4 1 0.14 0.22 0.27 -0.19 0.03 -0.09 0.11 0.16 0.20 5 1 -0.02 0.06 -0.19 0.08 0.26 0.35 -0.04 0.00 -0.18 6 6 0.01 0.04 -0.05 0.00 0.06 0.05 0.01 -0.01 0.05 7 1 -0.22 -0.04 0.12 -0.32 -0.05 -0.13 0.09 0.01 -0.10 8 1 -0.14 -0.11 0.10 0.43 -0.08 -0.03 0.17 0.07 -0.06 9 1 0.37 -0.04 0.04 -0.12 -0.14 -0.10 -0.27 0.02 -0.04 10 6 -0.04 -0.02 -0.03 -0.05 -0.02 -0.03 0.06 -0.01 -0.10 11 1 0.15 -0.21 0.01 0.19 -0.26 0.00 -0.05 -0.34 0.14 12 1 -0.05 0.25 0.06 -0.06 0.31 0.08 0.07 -0.30 0.21 13 1 0.10 0.04 0.06 0.12 0.04 0.07 -0.24 0.52 0.08 14 6 0.08 0.03 0.05 -0.02 -0.01 -0.01 -0.04 0.10 0.01 15 1 0.10 -0.06 -0.39 -0.03 0.02 0.12 -0.04 0.00 0.08 16 1 -0.32 -0.02 0.26 0.09 0.01 -0.08 -0.05 0.00 0.07 17 8 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.04 -0.09 -0.02 18 1 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.14 0.19 0.11 19 20 21 A A A Frequencies -- 1169.1947 1173.6643 1212.6403 Red. masses -- 1.3818 3.1481 1.1842 Frc consts -- 1.1130 2.5550 1.0259 IR Inten -- 2.4765 40.6427 53.4365 Atom AN X Y Z X Y Z X Y Z 1 7 -0.02 -0.01 -0.01 0.02 -0.03 -0.01 0.02 -0.03 -0.02 2 6 0.01 0.07 -0.04 0.05 0.01 -0.02 -0.06 0.01 0.02 3 1 0.04 0.09 0.32 -0.10 -0.04 0.03 0.14 0.08 0.06 4 1 -0.09 -0.23 -0.27 -0.12 -0.02 -0.11 0.14 0.01 0.12 5 1 0.01 -0.12 0.12 0.05 0.09 0.21 -0.06 -0.14 -0.23 6 6 0.00 -0.07 0.05 0.00 -0.01 -0.06 -0.01 0.03 0.06 7 1 0.32 0.03 -0.10 0.01 0.00 0.12 -0.12 -0.01 -0.11 8 1 0.04 0.14 -0.09 -0.24 -0.02 0.05 0.27 -0.02 -0.03 9 1 -0.35 0.07 0.00 0.17 0.06 0.05 -0.15 -0.09 -0.06 10 6 -0.06 -0.02 -0.03 -0.03 -0.02 0.07 0.00 0.01 -0.01 11 1 0.16 -0.22 -0.01 0.03 0.19 -0.07 0.00 -0.03 0.01 12 1 -0.06 0.26 0.07 -0.04 0.15 -0.12 0.00 -0.02 0.02 13 1 0.11 0.04 0.07 0.11 -0.29 -0.02 -0.02 0.05 0.00 14 6 0.09 0.04 0.06 -0.13 0.29 0.04 0.02 0.01 -0.04 15 1 0.10 -0.19 -0.28 -0.11 0.40 -0.01 0.04 0.20 -0.18 16 1 -0.29 0.13 0.17 -0.12 0.37 -0.04 0.04 0.19 -0.17 17 8 -0.02 -0.01 -0.02 0.09 -0.22 -0.02 -0.03 0.00 0.04 18 1 -0.01 0.00 0.00 0.14 -0.31 -0.04 0.36 -0.61 -0.24 22 23 24 A A A Frequencies -- 1242.6871 1290.8579 1310.4680 Red. masses -- 1.3317 1.9678 2.0136 Frc consts -- 1.2117 1.9319 2.0374 IR Inten -- 1.3655 27.1731 14.2635 Atom AN X Y Z X Y Z X Y Z 1 7 -0.08 -0.03 -0.05 -0.06 0.20 -0.01 -0.10 -0.03 0.18 2 6 0.04 -0.01 0.02 0.04 -0.10 0.01 0.05 0.02 -0.07 3 1 -0.09 -0.06 -0.10 -0.12 -0.16 -0.29 -0.16 -0.04 0.20 4 1 -0.07 0.04 0.00 -0.12 0.26 0.15 -0.15 -0.08 -0.22 5 1 0.04 0.10 0.09 0.05 0.33 0.07 0.05 0.00 0.30 6 6 0.02 0.03 0.02 0.02 -0.11 0.00 0.03 0.01 -0.09 7 1 -0.15 -0.03 -0.04 0.37 0.01 0.00 -0.09 -0.02 0.24 8 1 0.13 -0.04 0.02 -0.23 0.23 -0.11 -0.26 -0.12 0.11 9 1 -0.01 -0.07 -0.05 -0.21 0.23 0.10 0.26 0.07 0.04 10 6 0.06 0.02 0.04 0.01 -0.07 0.02 0.05 0.02 -0.09 11 1 -0.17 0.23 0.02 0.00 0.07 -0.05 -0.14 -0.23 0.13 12 1 0.07 -0.26 -0.08 0.01 0.07 -0.04 0.05 -0.17 0.25 13 1 -0.12 -0.04 -0.07 0.02 -0.08 0.02 -0.12 0.32 0.02 14 6 0.06 0.02 0.04 0.03 -0.02 -0.04 0.05 0.01 -0.08 15 1 0.04 -0.58 0.04 0.04 -0.01 -0.06 0.04 0.05 -0.03 16 1 -0.23 0.52 -0.16 0.04 0.00 -0.06 -0.02 0.02 -0.06 17 8 -0.04 -0.01 -0.02 -0.03 0.01 0.04 -0.02 0.02 0.03 18 1 0.00 -0.01 -0.01 0.20 -0.35 -0.13 0.18 -0.30 -0.12 25 26 27 A A A Frequencies -- 1335.1440 1445.5214 1448.7942 Red. masses -- 1.4973 1.1399 1.1511 Frc consts -- 1.5726 1.4033 1.4236 IR Inten -- 3.9468 6.4177 6.0762 Atom AN X Y Z X Y Z X Y Z 1 7 0.13 0.05 0.08 -0.03 -0.01 -0.02 0.01 -0.03 0.00 2 6 -0.05 -0.01 -0.02 -0.01 -0.04 -0.06 -0.01 -0.01 -0.03 3 1 0.14 0.05 0.02 0.14 0.03 0.41 0.09 0.03 0.18 4 1 0.14 0.01 0.08 0.12 0.33 0.23 0.09 0.12 0.10 5 1 -0.05 -0.04 -0.08 0.00 0.20 0.30 -0.01 0.07 0.14 6 6 -0.04 -0.02 -0.04 -0.07 0.01 0.01 0.03 0.00 0.00 7 1 0.09 0.03 0.12 0.39 0.15 -0.07 -0.17 -0.06 0.00 8 1 -0.10 -0.02 -0.01 0.34 -0.08 -0.10 -0.14 0.02 0.05 9 1 0.12 0.08 0.07 0.38 -0.15 0.08 -0.15 0.02 -0.05 10 6 -0.06 -0.02 -0.03 0.00 0.00 0.00 0.03 -0.09 0.00 11 1 0.15 -0.13 -0.05 -0.01 0.01 0.01 -0.24 0.40 -0.15 12 1 -0.05 0.16 0.12 0.00 -0.03 -0.01 0.02 0.49 -0.01 13 1 0.19 0.07 0.11 -0.01 -0.01 -0.01 -0.25 0.41 0.16 14 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 -0.03 0.02 15 1 -0.06 -0.47 0.36 0.00 0.02 -0.02 0.01 0.11 -0.12 16 1 0.05 0.46 -0.36 -0.01 -0.02 0.02 0.04 0.12 -0.10 17 8 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 0.03 28 29 30 A A A Frequencies -- 1454.7414 1482.5128 1496.7636 Red. masses -- 1.2177 1.0457 1.0447 Frc consts -- 1.5183 1.3541 1.3790 IR Inten -- 2.7988 0.0244 3.5516 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.02 0.04 0.00 0.00 0.00 0.01 -0.01 -0.01 2 6 0.02 0.02 0.04 -0.03 0.02 -0.01 -0.02 -0.02 0.01 3 1 -0.11 -0.04 -0.25 0.03 0.03 -0.23 0.27 0.08 -0.03 4 1 -0.14 -0.19 -0.16 0.41 -0.20 0.06 -0.04 -0.09 -0.06 5 1 0.01 -0.09 -0.19 -0.02 -0.14 0.35 0.00 0.26 -0.02 6 6 -0.05 -0.01 0.00 -0.01 -0.03 -0.01 0.01 -0.01 0.02 7 1 0.26 0.09 -0.02 -0.15 -0.07 0.13 -0.09 -0.04 -0.20 8 1 0.21 -0.02 -0.09 0.20 0.20 -0.22 -0.08 0.18 -0.07 9 1 0.28 -0.04 0.10 0.09 0.35 0.23 0.07 -0.02 0.03 10 6 0.01 -0.01 -0.01 0.02 0.01 0.02 0.02 0.01 -0.04 11 1 -0.07 0.01 0.01 -0.07 -0.17 0.14 -0.51 -0.03 0.22 12 1 0.01 0.04 0.05 0.01 0.16 -0.18 0.01 0.16 0.52 13 1 -0.03 0.05 0.01 -0.29 -0.09 -0.17 0.17 -0.29 -0.13 14 6 -0.01 -0.08 0.06 0.00 0.00 0.00 -0.01 0.01 0.01 15 1 0.02 0.35 -0.36 0.00 -0.01 0.01 -0.01 -0.04 -0.03 16 1 0.12 0.39 -0.30 -0.01 -0.01 0.01 0.05 -0.03 0.01 17 8 0.02 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.09 0.16 0.05 0.00 -0.01 0.00 -0.01 0.01 0.00 31 32 33 A A A Frequencies -- 1501.8397 1507.6302 1513.0342 Red. masses -- 1.0396 1.1154 1.1536 Frc consts -- 1.3815 1.4937 1.5560 IR Inten -- 0.4862 17.0473 22.5304 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 2 6 -0.02 -0.02 0.02 0.01 -0.03 -0.03 -0.03 -0.01 -0.04 3 1 0.42 0.13 -0.06 0.01 -0.01 0.39 0.16 0.05 -0.08 4 1 -0.12 -0.16 -0.13 -0.22 0.32 0.08 0.37 -0.06 0.12 5 1 0.00 0.42 -0.08 0.00 0.13 -0.12 -0.02 0.06 0.41 6 6 0.00 0.02 -0.03 0.03 -0.02 -0.01 0.05 0.01 0.01 7 1 0.14 0.07 0.43 -0.35 -0.14 0.17 -0.02 -0.02 -0.14 8 1 0.14 -0.38 0.16 0.03 0.19 -0.13 -0.32 -0.05 0.18 9 1 -0.23 0.06 -0.08 -0.13 0.37 0.15 -0.19 -0.21 -0.20 10 6 0.01 0.01 0.01 -0.01 0.04 0.00 -0.02 0.03 0.00 11 1 0.01 -0.12 0.07 0.13 -0.16 0.05 0.13 -0.13 0.03 12 1 0.00 0.09 -0.15 -0.01 -0.19 -0.05 -0.01 -0.25 0.01 13 1 -0.19 -0.04 -0.10 0.06 -0.12 -0.06 0.14 -0.12 -0.03 14 6 0.00 0.00 0.00 -0.01 -0.04 0.04 0.01 -0.07 0.03 15 1 0.01 0.02 -0.01 0.00 0.11 -0.22 0.02 0.33 -0.04 16 1 0.00 0.00 0.01 0.12 0.16 -0.15 -0.13 0.27 -0.12 17 8 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 18 1 0.00 0.00 0.00 -0.06 0.11 0.03 -0.05 0.09 0.03 34 35 36 A A A Frequencies -- 1518.2034 1536.7226 1552.8314 Red. masses -- 1.0553 1.0583 1.0931 Frc consts -- 1.4331 1.4724 1.5529 IR Inten -- 35.8658 51.8502 14.3541 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.02 0.02 0.01 0.02 -0.04 0.01 0.00 -0.02 2 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.00 0.01 3 1 -0.15 -0.05 0.15 -0.34 -0.11 0.05 -0.11 -0.04 0.06 4 1 -0.13 0.17 0.03 0.15 0.17 0.15 -0.09 0.09 0.02 5 1 0.00 -0.09 -0.15 0.00 -0.35 0.10 0.01 -0.07 -0.12 6 6 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 -0.01 7 1 0.06 0.02 -0.24 0.13 0.06 0.36 0.00 0.00 0.14 8 1 -0.22 0.01 0.10 0.11 -0.34 0.16 0.13 -0.03 -0.04 9 1 0.02 -0.25 -0.13 -0.27 0.04 -0.10 -0.03 0.12 0.06 10 6 0.03 0.01 0.02 0.01 0.00 -0.01 0.01 -0.01 -0.01 11 1 -0.08 -0.35 0.25 -0.26 -0.01 0.11 -0.14 0.04 0.03 12 1 0.01 0.29 -0.26 0.00 0.08 0.27 0.00 0.08 0.13 13 1 -0.44 -0.18 -0.29 0.12 -0.19 -0.07 0.03 -0.04 -0.02 14 6 0.00 -0.01 0.00 -0.02 0.00 0.02 0.04 -0.06 -0.04 15 1 0.00 -0.02 0.05 -0.01 -0.09 -0.16 0.03 0.40 0.50 16 1 -0.01 0.08 -0.05 0.17 -0.03 -0.04 -0.61 0.17 0.12 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 -0.01 0.02 0.01 -0.01 0.02 0.01 37 38 39 A A A Frequencies -- 3030.6892 3086.5086 3088.7049 Red. masses -- 1.0543 1.1120 1.0310 Frc consts -- 5.7054 6.2418 5.7949 IR Inten -- 19.7315 12.0805 0.8422 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 3 1 0.00 -0.01 0.00 -0.02 0.05 0.00 0.03 -0.10 0.00 4 1 0.01 0.01 -0.01 -0.02 -0.03 0.05 0.05 0.07 -0.11 5 1 -0.02 0.00 0.00 0.09 0.00 0.00 -0.16 0.01 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.00 -0.01 0.00 0.02 -0.05 0.00 0.02 -0.07 0.00 8 1 0.00 0.01 0.02 0.02 0.04 0.07 0.04 0.06 0.10 9 1 0.00 0.01 -0.01 0.02 0.03 -0.05 0.03 0.05 -0.09 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 11 1 0.01 0.01 0.03 0.00 0.00 0.01 -0.20 -0.25 -0.46 12 1 -0.03 0.00 0.00 0.03 0.00 0.00 0.57 0.02 0.00 13 1 0.01 0.01 -0.02 -0.01 0.00 0.01 -0.18 -0.24 0.43 14 6 -0.04 0.03 0.04 0.08 0.03 0.05 0.00 0.00 0.00 15 1 0.70 -0.02 0.04 -0.69 0.03 -0.02 0.03 0.00 0.00 16 1 -0.26 -0.36 -0.55 -0.24 -0.36 -0.55 -0.01 -0.01 -0.02 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3094.2011 3099.0825 3186.6432 Red. masses -- 1.0328 1.0327 1.1090 Frc consts -- 5.8262 5.8437 6.6349 IR Inten -- 3.7317 1.7247 0.0454 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.03 -0.02 -0.01 -0.02 0.04 0.01 -0.02 3 1 -0.11 0.32 -0.01 -0.10 0.29 -0.01 -0.01 0.05 -0.01 4 1 -0.16 -0.21 0.34 -0.14 -0.18 0.30 -0.12 -0.16 0.27 5 1 0.46 -0.01 -0.01 0.42 -0.01 -0.01 -0.33 0.02 0.00 6 6 -0.03 -0.01 0.00 0.03 0.01 0.00 0.00 0.00 0.03 7 1 0.10 -0.31 0.01 -0.10 0.32 -0.01 0.01 -0.03 0.01 8 1 0.13 0.21 0.35 -0.14 -0.23 -0.37 -0.07 -0.11 -0.18 9 1 0.12 0.19 -0.34 -0.13 -0.19 0.35 0.07 0.11 -0.19 10 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.07 -0.02 -0.03 11 1 -0.02 -0.02 -0.04 -0.06 -0.08 -0.14 0.18 0.24 0.45 12 1 0.01 0.00 0.00 0.18 0.00 0.00 0.61 0.02 0.00 13 1 -0.01 -0.01 0.02 -0.05 -0.07 0.12 0.02 0.03 -0.07 14 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.11 0.00 0.00 0.03 0.00 0.00 0.01 0.00 0.00 16 1 0.04 0.05 0.08 -0.01 -0.02 -0.03 0.00 0.00 0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 3189.5899 3190.0817 3194.2341 Red. masses -- 1.1090 1.1088 1.1081 Frc consts -- 6.6475 6.6484 6.6614 IR Inten -- 0.6422 0.9645 0.8335 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.06 -0.01 0.03 0.02 0.00 -0.01 -0.04 -0.01 0.02 3 1 0.01 -0.07 0.01 0.00 0.02 0.00 0.02 -0.07 0.01 4 1 0.17 0.24 -0.39 -0.06 -0.08 0.13 0.11 0.15 -0.25 5 1 0.51 -0.02 0.00 -0.18 0.01 0.00 0.32 -0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.01 0.07 0.00 0.01 0.05 7 1 0.01 -0.02 0.00 0.02 -0.07 0.01 0.02 -0.07 0.01 8 1 -0.03 -0.05 -0.08 -0.17 -0.28 -0.45 -0.11 -0.18 -0.29 9 1 0.03 0.05 -0.09 0.16 0.25 -0.44 0.11 0.17 -0.29 10 6 -0.01 0.00 -0.07 0.05 0.02 -0.01 -0.03 -0.01 0.06 11 1 0.18 0.23 0.41 -0.04 -0.06 -0.11 -0.11 -0.13 -0.23 12 1 0.08 0.00 -0.01 -0.44 -0.01 0.00 0.26 0.01 0.01 13 1 -0.16 -0.21 0.38 -0.11 -0.15 0.28 0.21 0.28 -0.49 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 16 1 0.01 0.01 0.01 -0.01 -0.01 -0.02 0.00 0.00 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 3214.0633 3217.7243 3826.6390 Red. masses -- 1.1084 1.1079 1.0672 Frc consts -- 6.7464 6.7587 9.2073 IR Inten -- 0.0046 1.2338 140.8960 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 -0.06 0.02 0.02 -0.06 0.02 0.00 0.00 0.00 3 1 -0.21 0.62 -0.02 -0.19 0.55 -0.02 0.00 0.00 0.00 4 1 0.11 0.14 -0.23 0.10 0.13 -0.22 0.00 0.00 0.00 5 1 -0.20 0.00 0.01 -0.16 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.06 -0.01 0.00 -0.07 0.01 0.00 0.00 0.00 7 1 0.18 -0.55 0.01 -0.20 0.62 -0.02 0.00 0.00 0.00 8 1 -0.05 -0.08 -0.15 0.06 0.08 0.15 0.00 0.00 0.00 9 1 -0.08 -0.11 0.22 0.09 0.13 -0.26 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.04 -0.05 18 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 -0.54 0.78 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 90.09189 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 394.60978 659.58556 662.06289 X 0.01324 -0.57080 0.82098 Y 0.85631 0.43041 0.28544 Z -0.51629 0.69924 0.49448 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21949 0.13132 0.13082 Rotational constants (GHZ): 4.57348 2.73617 2.72594 1 imaginary frequencies ignored. Zero-point vibrational energy 441150.4 (Joules/Mol) 105.43748 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 187.88 309.49 381.76 396.95 416.69 (Kelvin) 517.02 556.96 632.06 643.65 793.01 1061.86 1273.72 1330.92 1400.75 1535.36 1550.44 1605.21 1682.21 1688.64 1744.72 1787.95 1857.25 1885.47 1920.97 2079.78 2084.49 2093.05 2133.00 2153.51 2160.81 2169.14 2176.92 2184.35 2211.00 2234.18 4360.48 4440.79 4443.95 4451.86 4458.88 4584.86 4589.10 4589.81 4595.78 4624.31 4629.58 5505.67 Zero-point correction= 0.168025 (Hartree/Particle) Thermal correction to Energy= 0.175303 Thermal correction to Enthalpy= 0.176248 Thermal correction to Gibbs Free Energy= 0.137676 Sum of electronic and zero-point Energies= -289.225197 Sum of electronic and thermal Energies= -289.217919 Sum of electronic and thermal Enthalpies= -289.216975 Sum of electronic and thermal Free Energies= -289.255546 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 110.005 26.913 81.182 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.407 Rotational 0.889 2.981 26.646 Vibrational 108.227 20.952 15.128 Vibration 1 0.612 1.923 2.937 Vibration 2 0.645 1.818 2.000 Vibration 3 0.671 1.737 1.626 Vibration 4 0.678 1.718 1.559 Vibration 5 0.686 1.693 1.476 Vibration 6 0.734 1.556 1.125 Vibration 7 0.756 1.498 1.011 Vibration 8 0.799 1.384 0.829 Vibration 9 0.806 1.367 0.804 Vibration 10 0.906 1.137 0.542 Q Log10(Q) Ln(Q) Total Bot 0.471767D-63 -63.326272 -145.814130 Total V=0 0.911680D+14 13.959843 32.143726 Vib (Bot) 0.944558D-76 -76.024771 -175.053506 Vib (Bot) 1 0.156093D+01 0.193384 0.445283 Vib (Bot) 2 0.921425D+00 -0.035540 -0.081834 Vib (Bot) 3 0.730073D+00 -0.136634 -0.314611 Vib (Bot) 4 0.698368D+00 -0.155915 -0.359008 Vib (Bot) 5 0.660447D+00 -0.180162 -0.414838 Vib (Bot) 6 0.510287D+00 -0.292186 -0.672782 Vib (Bot) 7 0.464731D+00 -0.332798 -0.766296 Vib (Bot) 8 0.393726D+00 -0.404806 -0.932100 Vib (Bot) 9 0.384149D+00 -0.415500 -0.956725 Vib (Bot) 10 0.284408D+00 -0.546059 -1.257346 Vib (V=0) 0.182534D+02 1.261343 2.904350 Vib (V=0) 1 0.213906D+01 0.330222 0.760365 Vib (V=0) 2 0.154834D+01 0.189867 0.437186 Vib (V=0) 3 0.138488D+01 0.141411 0.325611 Vib (V=0) 4 0.135891D+01 0.133189 0.306680 Vib (V=0) 5 0.132837D+01 0.123318 0.283950 Vib (V=0) 6 0.121442D+01 0.084368 0.194265 Vib (V=0) 7 0.118262D+01 0.072847 0.167735 Vib (V=0) 8 0.113641D+01 0.055536 0.127876 Vib (V=0) 9 0.113053D+01 0.053283 0.122688 Vib (V=0) 10 0.107523D+01 0.031501 0.072533 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.336112D+08 7.526484 17.330369 Rotational 0.148599D+06 5.172016 11.909006 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003994 0.000012647 0.000003473 2 6 -0.000002640 0.000004125 0.000000260 3 1 -0.000005783 0.000010462 -0.000003762 4 1 -0.000008892 -0.000004218 0.000008154 5 1 0.000007638 -0.000003365 0.000001399 6 6 -0.000000193 0.000001583 -0.000001518 7 1 -0.000002164 0.000009955 -0.000004334 8 1 0.000000739 -0.000008061 -0.000010672 9 1 -0.000003453 -0.000005318 0.000006737 10 6 0.000007137 -0.000011762 -0.000002240 11 1 -0.000001679 -0.000004470 -0.000008177 12 1 0.000011468 0.000001865 0.000003920 13 1 -0.000004147 -0.000007058 0.000009731 14 6 0.000028734 -0.000022168 -0.000028597 15 1 0.000008295 0.000000950 0.000012463 16 1 -0.000011255 -0.000007403 0.000002251 17 8 -0.000033805 0.000025622 0.000023022 18 1 0.000013994 0.000006613 -0.000012109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033805 RMS 0.000011266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00093 0.00104 0.00287 0.00305 0.00390 Eigenvalues --- 0.00913 0.01098 0.01558 0.01686 0.01692 Eigenvalues --- 0.04143 0.05337 0.06254 0.06361 0.06624 Eigenvalues --- 0.06745 0.06769 0.07162 0.07786 0.07889 Eigenvalues --- 0.10791 0.10988 0.11085 0.11523 0.12000 Eigenvalues --- 0.12374 0.13707 0.13962 0.19505 0.19734 Eigenvalues --- 0.22170 0.28324 0.40857 0.42386 0.43513 Eigenvalues --- 0.57751 0.62534 0.65781 0.67333 0.77712 Eigenvalues --- 0.80900 0.81720 0.87938 0.91020 0.91141 Eigenvalues --- 0.93371 0.94366 1.11832 Eigenvalue 1 is -9.34D-04 should be greater than 0.000000 Eigenvector: X18 Z18 Y18 X17 Z17 1 0.75948 0.46615 0.26617 -0.22972 -0.14309 Y16 Y15 Y17 X14 Z7 1 -0.12678 0.10701 -0.08108 -0.05904 0.05564 Angle between quadratic step and forces= 81.94 degrees. Linear search not attempted -- first point. TrRot= -0.000523 0.000375 -0.000531 0.000048 0.000077 0.000049 MatCor failed. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -4.84017 0.00000 0.00000 0.00007 -0.00016 -4.84034 Y1 -2.75473 0.00001 0.00000 0.00000 -0.00010 -2.75483 Z1 0.29294 0.00000 0.00000 0.00004 -0.00012 0.29281 X2 -3.88585 0.00000 0.00000 0.00023 0.00005 -3.88580 Y2 -1.40918 0.00000 0.00000 0.00013 0.00013 -1.40906 Z2 2.62642 0.00000 0.00000 -0.00013 -0.00037 2.62606 X3 -4.54083 -0.00001 0.00000 0.00124 0.00087 -4.53997 Y3 0.53838 0.00001 0.00000 0.00048 0.00041 0.53879 Z3 2.57312 0.00000 0.00000 -0.00095 -0.00114 2.57198 X4 -4.62146 -0.00001 0.00000 -0.00075 -0.00071 -4.62217 Y4 -2.38504 0.00000 0.00000 0.00103 0.00096 -2.38408 Z4 4.28399 0.00001 0.00000 0.00000 -0.00017 4.28382 X5 -1.82590 0.00001 0.00000 0.00023 0.00005 -1.82585 Y5 -1.46839 0.00000 0.00000 -0.00110 -0.00090 -1.46929 Z5 2.62652 0.00000 0.00000 0.00043 0.00004 2.62657 X6 -7.69793 0.00000 0.00000 0.00001 -0.00023 -7.69816 Y6 -2.75642 0.00000 0.00000 -0.00008 -0.00045 -2.75687 Z6 0.29163 0.00000 0.00000 0.00026 0.00032 0.29195 X7 -8.35253 0.00000 0.00000 -0.00008 -0.00051 -8.35304 Y7 -0.80888 0.00001 0.00000 -0.00008 -0.00051 -0.80940 Z7 0.23628 0.00000 0.00000 0.00030 0.00041 0.23669 X8 -8.35577 0.00000 0.00000 -0.00002 -0.00028 -8.35605 Y8 -3.77703 -0.00001 0.00000 -0.00006 -0.00050 -3.77753 Z8 -1.37343 -0.00001 0.00000 0.00023 0.00034 -1.37309 X9 -8.34651 0.00000 0.00000 0.00018 0.00017 -8.34634 Y9 -3.70106 -0.00001 0.00000 -0.00017 -0.00060 -3.70166 Z9 2.00275 0.00001 0.00000 0.00031 0.00042 2.00317 X10 -3.87469 0.00001 0.00000 0.00013 0.00016 -3.87453 Y10 -5.43210 -0.00001 0.00000 -0.00007 -0.00007 -5.43217 Z10 0.26272 0.00000 0.00000 -0.00002 -0.00026 0.26247 X11 -4.57382 0.00000 0.00000 0.00014 0.00012 -4.57370 Y11 -6.38506 0.00000 0.00000 -0.00002 -0.00009 -6.38515 Z11 -1.42534 -0.00001 0.00000 -0.00008 -0.00026 -1.42560 X12 -1.81419 0.00001 0.00000 0.00016 0.00018 -1.81401 Y12 -5.40777 0.00000 0.00000 -0.00001 0.00019 -5.40757 Z12 0.26627 0.00000 0.00000 0.00001 -0.00038 0.26589 X13 -4.56487 0.00000 0.00000 0.00011 0.00036 -4.56451 Y13 -6.39814 -0.00001 0.00000 -0.00014 -0.00021 -6.39835 Z13 1.94555 0.00001 0.00000 -0.00003 -0.00021 1.94534 X14 -3.87550 0.00003 0.00000 -0.00051 -0.00105 -3.87655 Y14 -1.41357 -0.00002 0.00000 -0.00013 -0.00014 -1.41371 Z14 -2.05874 -0.00003 0.00000 -0.00034 -0.00058 -2.05932 X15 -1.80534 0.00001 0.00000 -0.00045 -0.00097 -1.80631 Y15 -1.51939 0.00000 0.00000 0.00146 0.00166 -1.51773 Z15 -1.98598 0.00001 0.00000 -0.00011 -0.00050 -1.98648 X16 -4.57866 -0.00001 0.00000 0.00015 -0.00041 -4.57906 Y16 -2.49833 -0.00001 0.00000 -0.00133 -0.00140 -2.49973 Z16 -3.68077 0.00000 0.00000 0.00013 -0.00005 -3.68082 X17 -4.81253 -0.00003 0.00000 -0.00266 -0.00344 -4.81597 Y17 1.03057 0.00003 0.00000 -0.00078 -0.00087 1.02970 Z17 -1.93781 0.00002 0.00000 -0.00144 -0.00160 -1.93941 X18 -4.26100 0.00001 0.00000 0.00678 0.00581 -4.25519 Y18 1.99979 0.00001 0.00000 0.00252 0.00248 2.00227 Z18 -3.38657 -0.00001 0.00000 0.00431 0.00411 -3.38246 Item Value Threshold Converged? 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2,-0.00001399,-0.00000661,0.00001211\\\@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 13 minutes 12.0 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 19 06:31:16 2012.